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Sieving of H_2 and D_2 Through End-to-End Nanotubes

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Communications in Theoretical Physics 2014年第10期61卷 541-549页

作者： Devagnik Dasgupta debra J.Searles Lamberto Rondoni Stefano Bernardi Center for Space Human Robotics IITpolitoTorino 10129Italy Department of Mathematical Sciences and Graphene PoliTo Lab Politecnico di TorinoTorino 10126Italy Australian Institute for Bioengineering and Nanotechnology Centre for Theoretical and Computational Molecular Science the University of QueenslandBrisbaneQld 4072Australia School of Chemistry and Molecular Bioscience the University of QueenslandBrisbaneQld 4072Australia Kavli Institute for Theoretical Physics China the Chinese Academy of Sciences INFN Sezione di TorinoVia P.Giuria 1TorinoItaly

We study the quantum molecular sieving of H2 and D2 through two nanotubes placed end-to-end. An analytic treatment, assuming that the particles have classical motion along the axis of the nanotube and are confined in a potential well in the radial direction, is considered. Using this idealistic model, and under certain conditions, it is found that this device can act as a complete sieve, allowing chemically pure deuterium to be isolated from an isotope mixture. We also consider a more realistic model of two carbon nanotubes and carry out molecular dynamics simulations using a Feynman–Hibbs potential to model the quantum effects on the dynamics of H2 and D2. Sieving is also observed in this case, but is caused by a different process.

关键词： molecular sieving quantum sieving molecular dynamics simulation carbon nanotubes

Comparison of the effect of hydrogen incorporation and oxygen vacancies on the properties of anatase TiO_2:electronics,optical absorption,and interaction with water

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Chinese Science Bulletin 2014年第18期59卷 2175-2180页

作者： Hui Jin Lianzhou Wang debra J.Searles Chenghua Sun Australian Institute for Bioengineering and Nanotechnology The University of QueenslandBrisbaneQld 4072Australia ARC Centre of Excellence for Functional Nanomaterials School of Chemical EngineeringThe University of QueenslandBrisbaneQld 4072Australia School of Chemistry and Molecular Biosciences The University of QueenslandBrisbaneQld 4072Australia School of Chemistry Monash UniversityMelbourneVIC 3800Australia

Hydrogenation has been recently developed as an approach to improve the visible-light response of titanium dioxide(TiO2);however,the effect of hydrogenation on the electronics and optical absorption of anatase TiO2has been widely *** this work,the electronic structures and optical properties of hydrogenated TiO2and its interaction with water have been studied using the density functional theory plus Hubbard model.A comparison of the effect of hydrogenation and introduction of oxygen vacancies(OVs)to TiO2is *** is found that both hydrogenation and OVs can promote the absorption of visible light and strengthen the adsorption of *** with OVs,hydrogen incorporation can lead to local distortion and even amorphous structures when it is heavily doped.

关键词：二氧化钛电子结构锐钛矿型相互作用光吸收氧空位 Hubbard模型可见光响应

Diffusion of lithium ions in Lithium-argyrodite solid-state electrolytes

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npj Computational Materials 2020年第1期6卷 326-335页

作者： Ardeshir Baktash James C.Reid Tanglaw Roman debra J.Searles Centre for Theoretical and Computational Molecular Science Australian Institute for Bioengineering and NanotechnologyThe University of QueenslandSt Lucia 4072 QLDAustralia School of Mathematics and Physics The University of QueenslandSt Lucia 4072 QLDAustralia School of Physics The University of SydneyCamperdown 2006 NSWAustralia School of Chemistry and Molecular Biosciences The University of QueenslandSt Lucia 4072 QLDAustralia

The use of solid-state electrolytes to provide safer,next-generation rechargeable batteries is becoming more feasible as materials with greater stability and higher ionic diffusion coefficients are ***,accurate determination of diffusion coefficients in solids is problematic and reliable calculations are highly sought-after to understand how their structure can be modified to improve their *** this paper we compare diffusion coefficients calculated using nonequilibrium and equilibrium ab initio molecular dynamics simulations for highly diffusive solid-state electrolytes,to demonstrate the accuracy that can be ***,we show that ab initio nonequilibrium molecular dynamics can be used to determine diffusion coefficients when the diffusion is too slow for it to be feasible to obtain them using ab initio equilibrium simulations.

关键词： diffusion nonequilibrium feasible

Direct Observation of Arthrobacter 4-Hydroxybenzoyl-Coenzyme A Thioesterase Catalysis complexes using Electrospray Ionization Mass Spectrometry

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生物物理学报 2009年第S1期25卷 163-164页

作者： debra Dunaway-Mariano Karen S.Anderson Department of Chemistry University of New Mexico Albuquerque New Mexico 87131 USA Department of Pharmacology Yale University School of Medicine 333 Cedar Street New Haven CT 06520 USA

Investigating enzymatic reaction in multimeric enzymes is utmost interest to improve our understanding of the mechanism of enzymatic reaction and regulation. In this study,

关键词： Arthrobacter thioesterase multinary enzyme-ligand complex mass spectrometry

Design of two-dimensional carbon-nitride structures by tuning the nitrogen concentration

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npj Computational Materials 2020年第1期6卷 562-569页

作者： Saiyu Bu Nan Yao Michelle A.Hunter debra J.Searles Qinghong Yuan State Key Laboratory of Precision Spectroscopy School of Physics and Electronic ScienceEast China Normal University3663 N.Zhongshan RoadShanghai 200062PR China Centre for Theoretical and Computational Molecular Science Australian Institute for Bioengineering and NanotechnologyThe University of QueenslandBrisbaneQLD 4072Australia College of Teacher Education East China Normal University3663 N.Zhongshan RoadShanghai 200062PR China School of Chemistry and Molecular Biosciences The University of QueenslandBrisbaneQLD 4072Australia

Nitrogen-doped graphene(NG)has attracted increasing attention because its properties are significantly different to pristine graphene,making it useful for various applications in physics,chemistry,biology,and materials ***,the NGs that can currently be fabricated using most experimental methods always have low N concentrations and a mixture of N dopants,which limits the desirable physical and chemical properties.

关键词： dimensional carbon structures

Analysis of Open Access Landscape

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图书情报工作 2005年第12期49卷 6-13页

作者： Helen Doyle Andy Gass debra Lappin Rebecea Kennison Public Library of Science 185 Berry Street Suite 1300San FranciscoCA 94107USA

This paper is created by bounding 5 editorials of Public Library of Science (PLoS ) which have written on various aspects of open access. It covers wide range topics of important open access issues, such as from paying for open access to copyright to open access as a public issue, which may be more or less of interest of our audience.

关键词：公共图书馆公开文件文献资料图书馆管理

Selection in monoculture vs. mixture alters plant metabolic fingerprints

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Journal of Plant Ecology 2015年第5期8卷 549-557页

作者： debra Zuppinger-Dingley Dan F.B.Flynn Helmut Brandl Bernhard Schmid Institute of Evolutionary Biology and Environmental Studies University of ZurichWinterthurerstrasse 190CH-8057 ZurichSwitzerland The Arnold Arboretum of Harvard University 1300 Centre StreetBostonMA 02131USA

Aims In grassland biodiversity experiments,positive biodiversity effects on primary productivity increase over *** research has shown that differential selection in monoculture and mixed-species communities leads to the rapid emergence of monoculture and mix-ture types,adapted to their own biotic *** used eight plant species selected for 8 years in such a biodiversity experiment to test if monoculture and mixture types differed in metabolic pro-files using infrared *** Fourier transform infrared spectroscopy(FTIr)was used to assess metabolic fingerprints of leaf samples of 10 individuals of each species from either monocultures or *** FTIr spectra were analyzed using multivariate procedures to assess(i)whether indi-viduals within species could be correctly assigned to monoculture or mixture history based on the spectra alone and(ii)which parts of the spectra drive the group assignment,*** metabolic groups were subject to differential selection in monocultures *** Findings Plant individuals within each of the eight species could be classified as either from monoculture or mixture selection history based on their FTIr *** metabolic groups were differentially selected in the different species;some of them may be related to defense of patho-gens accumulating more strongly in monocultures than in *** rapid selection of the monoculture and mixture types within the eight study species could have been due to a sorting-out process based on large initial genetic or epigenetic variation within the species.

关键词： biodiversity plant evolution selection FTIr spectroscopy metabolic fingerprint

The Need for a National Guideline for the Management of NSCLC ALK-Positive Lung Cancer in the UK: Results of Patient-Driven Surveys

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Journal of Cancer Therapy 2022年第7期13卷 476-485页

作者： debra Montague ALK Positive Lung Cancer (UK) Surrey UK

Introduction: There are currently no national guidelines specifically for the management of NSCLC ALK-positive lung cancer in the UK. National guidelines exist for lung cancer in general and reference is made to ALK-positive lung cancer. However, the generic nature of these guidelines is not sufficient for the optimal management of this specific type of lung cancer, with its unique disease management requirements. Method: In 2021, members of the charity ALK POSITIVE LUNG CANCER (UK) completed anonymised surveys to gather real-world data about their treatment. Results: Data were gathered on the prescribing of blood thinners (n = 127);frequency of brain MRI scans (n = 123);prescribing bone strengthening medication (n = 127);frequency of CT scans (n = 123);mental health (n = 132). There was significant variation in each of these five aspects of treatment. Conclusions: The findings, from a representative population of ALK-positive patients, provide new information on the significant disparities in the treatment that patients receive. This health inequality is likely to have a detrimental effect on the survival outcomes for some of these patients. It would improve patient outcomes and overall survival if ALK-positive lung cancer disease management national guidelines were established and utilised across the NHS in the UK. The evidence presented.

关键词： ALK-Positive Non-Small Cell Lung Cancer Oncogene-Driven Guidelines

Physical activity and chronic back conditions:A population-based pooled study of 60,134 adults

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Journal of Sport and Health Science 2019年第4期8卷 386-393页

作者： Hosam Alzahrani debra Shirley Sonia W.M.Cheng Martin Mackey Emmanuel Stamatakis Discipline of Physiotherapy Faculty of Health SciencesThe University of SydneySydneyNSW 2006Australia Physiotherapy Department College of Applied Medical ScienceTaif UniversityTaif21974Saudi Arabia Charles Perkins Centre Prevention Research CollaborationSchool of Public HealthThe University of SydneySydneyNSW 2006Australia

Background:Little is known about the association between different types of physical activity(PA)and chronic back conditions(CBCs)at the population *** investigated the association between levels of total and type-specific PA participation and ***'.The sample comprised 60,134 adults aged>16 years who participated in the Health Survey for England and Scottish Health Survey from 1994 to *** logistic regression models,adjusted for potential confbunders,were used to examine the association between total and type-specific PA volume(walking,domestic activity,sport/exercise,cycling,football/rugby,running/jogging,manual work,and housework)and the prevalence of ***'.We found an inverse association between total PA volume and prevalence of *** with inactive participants,the fully adjusted odds ratio(OR)for very active participants(≥15 metabolic equivalent h/week)was 0.77(95%confidence interval(CI):0.69—0.85).Participants reporting≥300 min/week of moderate-intensity activity and≥75 min/week of vigorous-intensity activity had 24%(95%CI:6%—39%)and 21%(95%C1:11%—30%)lower odds of CBCs,*** odds of CBCs were observed for participation in high-level manual domestic activity(OR=1.22;95%CI:1.00-1.48).Sport/exercise was associated with CBCs in a less consistent manner(e.g.,OR=1.18(95%CI:1.06—1.32)for low levels and OR=0.82(95%CI:0.72—0.93)for high levels of sport/exercise).Conclusion'.PA volume is inversely associated with the prevalence of CBCs.

关键词： Activity Chronic low back pain Chronic musculoskeletal conditions Epidemiology Exercise